Halfenprox_CONF356_octanol

Title:	Halfenprox_CONF356_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412039
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF356_octanol
Br	2.952958	-2.602752	-1.466492
F	2.326686	-4.006269	0.719725
F	3.934760	-2.609000	1.032588
O	-3.600657	0.816497	0.339091
O	1.941206	-1.834649	1.008268
O	0.229475	3.883011	-0.772486
C	-3.654980	-1.555133	-0.073819
C	-4.178003	-0.386641	0.772195
C	-2.153469	-1.685584	0.163163
C	-3.975813	-1.325549	-1.554004
C	-4.418045	-2.802630	0.378761
C	-1.237983	-0.887404	-0.525268
C	-1.644881	-2.552480	1.129792
C	-3.834293	1.908595	1.187789
C	0.122503	-0.941188	-0.261182
C	-0.286331	-2.632880	1.400096
C	0.585604	-1.825147	0.695859
C	-3.031948	3.087945	0.712543
C	-1.749512	2.905325	0.202619
C	-3.557651	4.372148	0.801525
C	-1.005628	4.005523	-0.200045
C	-2.803836	5.464021	0.395436
C	-1.523009	5.290308	-0.103817
C	2.740427	-2.758577	0.473655
C	1.144918	2.975601	-0.319339
C	2.012559	2.446105	-1.266816
C	1.275401	2.636855	1.022575
C	3.021006	1.582020	-0.866214
C	2.280990	1.759979	1.405478
C	3.160573	1.233211	0.469700
H	-5.274303	-0.341640	0.689159
H	-3.942837	-0.571738	1.830796
H	-5.055500	-1.242181	-1.691318
H	-3.531554	-0.421185	-1.965264
H	-3.632219	-2.165786	-2.159264
H	-5.472063	-2.710315	0.112500
H	-4.375323	-2.959847	1.457505
H	-4.034607	-3.700957	-0.107319
H	-1.570516	-0.196571	-1.286780
H	-2.306809	-3.187031	1.702147
H	-4.900374	2.171621	1.218156
H	-3.544740	1.661708	2.220071
H	0.804723	-0.288405	-0.791141
H	0.073147	-3.303302	2.169542
H	-1.332441	1.909675	0.120113
H	-4.560437	4.519853	1.183493
H	-3.218465	6.461403	0.463816
H	-0.932870	6.138477	-0.427063
H	1.901851	2.718290	-2.309165
H	0.609875	3.050660	1.769433
H	3.696997	1.175993	-1.607612
H	2.379668	1.496926	2.450851
H	3.944930	0.555216	0.777982

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.957964
F2	C24	1.337336
F3	C24	1.327106
O4	C8	1.403014
O4	C14	1.402695
O5	C17	1.391167
O5	C24	1.333495
O6	C21	1.366813
O6	C25	1.366298
C7	C8	1.534492
C7	C10	1.531858
C7	C11	1.530799
C7	C9	1.525685
C8	H31	1.100361
C8	H32	1.100091
C9	C13	1.394468
C9	C12	1.396117
C10	H33	1.091572
C10	H34	1.088290
C10	H35	1.091052
C11	H36	1.091041
C11	H37	1.090977
C11	H38	1.091004
C12	C15	1.386923
C12	H39	1.080615
C13	H40	1.080923
C13	C16	1.387511
C14	C18	1.503490
C14	H42	1.100182
C14	H41	1.098469
C15	C17	1.382669
C15	H43	1.082777
C16	C17	1.381540
C16	H44	1.082006
C18	C20	1.390489
C18	C19	1.392126
C19	C21	1.387781
C19	H45	1.082624
C20	H46	1.083188
C20	C22	1.387563
C21	C23	1.388386
C22	C23	1.385622
C22	H47	1.082296
C23	H48	1.082655
C25	C26	1.389561
C25	C27	1.390147
C26	H49	1.082974
C26	C28	1.387116
C27	C29	1.388069
C27	H50	1.082569
C28	C30	1.387737
C28	H51	1.082355
C29	C30	1.388103
C29	H52	1.082469
C30	H53	1.081633

Solvation input


CPCM Dielectric	-0.02146884Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11487747	Eh
Nuclear Repulsion	3556.72311354	Eh
Electronic Energy	-7484.83799101	Eh
One Electron Energy	-12510.81826769	Eh
Two Electron Energy	5025.98027668	Eh
Potential Energy	-7846.90339187	Eh
Kinetic Energy	3918.78851440	Eh
Virial Ratio	2.00237991
Dispersion correction	-0.032070442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.09826	73.06026	-2.03801
y	41.16686	-41.28826	-0.12141
z	17.38002	-16.45922	0.92079
μ [Debye]			5.69276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11487747	Eh
Final Single Point Energy	-3928.14694791
CPCM Dielectric	-0.02146884	Eh
Nuclear Repulsion	3556.72311354	Eh
Dispersion correction	-0.032070442	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License